6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile

C31H30F2N12O3 — CID 134456555

IUPAC6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CCCC4=O)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C31H30F2N12O3/c1-43-41-29(40-42-43)17-7-5-8-18(27(17)47-2)35-19-15-23(37-22-12-11-21(20(16-34)36-22)44-13-6-9-24(44)46)38-30-26(19)39-31(28(32)33)45(30)25-10-3-4-14-48-25/h5,7-8,11-12,15,25,28H,3-4,6,9-10,13-14H2,1-2H3,(H2,35,36,37,38)
InChIKeyRTOHJGQFVHBIRS-UHFFFAOYSA-N
MW656.66 g/mol
LogP5.15
Rot. Bonds9

About 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile (PubChem CID 134456555) has the molecular formula C31H30F2N12O3 and a molecular weight of 656.66 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
PubChem CID134456555
Molecular FormulaC31H30F2N12O3
Molecular Weight656.66 g/mol
Exact Mass656.25
IUPAC Name6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile
SMILESCOc1c(Nc2cc(Nc3ccc(N4CCCC4=O)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1
InChIInChI=1S/C31H30F2N12O3/c1-43-41-29(40-42-43)17-7-5-8-18(27(17)47-2)35-19-15-23(37-22-12-11-21(20(16-34)36-22)44-13-6-9-24(44)46)38-30-26(19)39-31(28(32)33)45(30)25-10-3-4-14-48-25/h5,7-8,11-12,15,25,28H,3-4,6,9-10,13-14H2,1-2H3,(H2,35,36,37,38)
InChIKeyRTOHJGQFVHBIRS-UHFFFAOYSA-N
XLogP5.15
TPSA173.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
The IUPAC name of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile (CID 134456555) is 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3ccc(N4CCCC4=O)c(C#N)n3)nc3c2nc(C(F)F)n3C2CCCCO2)cccc1-c1nnn(C)n1.
What is the InChIKey of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
The InChIKey is RTOHJGQFVHBIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N12O3/c1-43-41-29(40-42-43)17-7-5-8-18(27(17)47-2)35-19-15-23(37-22-12-11-21(20(16-34)36-22)44-13-6-9-24(44)46)38-30-26(19)39-31(28(32)33)45(30)25-10-3-4-14-48-25/h5,7-8,11-12,15,25,28H,3-4,6,9-10,13-14H2,1-2H3,(H2,35,36,37,38).
What are the key properties of 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile?
6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile has a molecular weight of 656.66 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]amino]-3-(2-oxopyrrolidin-1-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 134456555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).